CSD. CSD-Enterprise. Access the CSD and ALL CCDC application software

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1 CSD CSD-Enterprise Access the CSD and ALL CCDC application software CSD-Enterprise brings it all: access to the Cambridge Structural Database (CSD), the world s comprehensive and up-to-date database of crystal structures, complemented by a new complete software suite that delivers CSD data-driven insights to researchers, educators and students across multiple scientific disciplines. At its heart is the CSD, comprising over 800,000 fully curated entries and providing a wealth of structural data and derived knowledge. The CSD contains important and unique structures not available anywhere else, is used by scientists worldwide, and provides the complete crystal structure database for chemists working with organic and metal organic compounds. CSD-Enterprise offers powerful, knowledge-based tools to help you analyse geometries and interactions, validate structures, improve properties, rapidly develop new applications, integrate results, explain chemical concepts and communicate your science. All in one place.

2 Who can benefit from using CSD-Enterprise? Chemical crystallographers looking to explore and understand crystal structures Protein crystallographers who need to check their ligand geometry Structural chemists who want to discover and optimize new molecules Materials scientists looking to engineer new materials and optimize their properties Structural biologists who want to understand protein function Biochemists and medicinal chemists needing to design new ligands Educators demonstrating the applications of structural chemistry to their students And more. CSD-Enterprise gives you all the data plus all the functionality to advance your research Interpret crystal structures Crystallography is the essence of the CSD. CSD-Enterprise enables researchers and students to use CSD-derived knowledge to validate experimental geometries and interactions, and understand solvation and packing all to produce a richer interpretation of your experimental data. All the structural data in the CSD is available plus the software tools you need to deliver insights from them: from checking whether a crystal structure already exists in the CSD, through visualizing, analysing and enriching your own experimental results using CSD data, all the way to preparing the outcomes for sharing and publication, including for submission with publication quality graphics, and depositing new entries in the CSD. High impact graphics using Mercury of the 800,000 th CSD entry (refcode: TUWMOP, DOI: /ccljj92f)

3 Build your own analyses The CSD Python Application Programming Interface enables you to use almost all capabilities of the CSD-System programmatically. You can readily create, or download from our CSD Python API user forum, CSD-driven analyses and workflows, tailor them to your needs and then publish them to your own menu in Mercury for specialist visualization and easier communication. The CSD Python API can be used to control complex analysis processes, including automated workflows, and integrate with your specialist routines. You can also share your custom scripts with the worldwide user community and benefit from their routines via the user forum. Generate tailored scripting workflows and publish in Mercury Communicate your structures With CSD-Enterprise, you have ready access to high-quality structure representations for effective scientific communication using Mercury. A wide variety of representations are available, so it s easy to produce high impact graphics for publications and displays, 3D models and movies. 3D printing is easy with Mercury (refcode: EFEMUX01, DOI: /cct54hl) CSD s 500,000 th entry

4 Discover new molecules CSD-Enterprise provides all the tools you need for discovering new molecules using your experimental data combined with all the structures in the CSD. CSD-derived knowledge can help you understand your structures and explore the structural chemistry that results in particular properties. Explore molecular geometry with the CSD-driven Conformer Generator and Ligand Overlay functions. By using validated experimental data rather than force field estimations, you can optimize, compare and refine your molecules with confidence. CSD-driven conformers of oseltamivir (refcode: WETLOY, DOI: /cczpmy6) Explore protein-ligand interactions Protein crystallographers who need to understand likely ligand geometries have access to all the small molecule analysis and refinement capabilities in CSD-Enterprise. You can confidently validate the quality of proposed bond length, angle and torsion assignments within ligands against distributions observed for the same groups in the CSD, before submitting them for publication and sharing. The same CSD-Enterprise ligand analysis tools are in use daily at the Protein Data Bank, and in crystallography labs around the world, so you can communicate effectively with co-workers. You can find and compare receptor sites in other proteins based on structure, rather than just sequence similarity, enabling you to understand protein structure/function and discover new ligands from structurally similar proteins. Protein-ligand interaction analysis and visualization (SuperStar) allows you to understand fully the properties of your receptor and show clearly how changes to the docked molecule can better match your requirements. SuperStar analysis of KIT Kinase showing donor (blue) and acceptor (red) propensity maps. Developed to target cancer and inflammation, PLX647 is shown with the initial fragment hit highlighted as part of the optimized molecule. The fragment can be seen to interact with a donor acceptor pair, and has been extended through the binding site to pick up two further key interactions. Superstar also identifies an unsatisfied donor site located centrally in the binding cavity, which would provide an opportunity for future work on this target. (PDB ID-4HVS)

5 Identify new ligands If you want to find new ligands for a receptor using docking, GOLD lets you identify novel binding molecules by design using pose prediction, or by high throughput virtual screening with no limits to parallel processes. You can dock ligands with individual or ensembles of protein structures, choose whether to include water, and explore covalent docking. In the absence of a protein structure, the CSD-driven Ligand Overlay enables you to build a new pharmacophore hypothesis for use in virtual screening, supported by a validated set of observable ligand poses from the CSD-driven Conformer Generator. All of this uses observed experimental data, all found in the CSD, giving you confidence that you re not wasting time with inaccessible geometries. Ensemble docking using GOLD identifies the correct binding mode of tadalafil (refcode: IQUMAI), to PDE5. GOLD docked molecule is shown in green and experimental in pink. Study crystal properties and engineer new materials CSD-Enterprise helps you to understand the structures and properties of materials of anything from potential pharmaceutical products to molecular machines. You have access to analysis and visualization tools to map the strength and direction of intra- and intermolecular interactions within the crystal, so you can model the likely effects of changes, and optimize desired properties. Full Interaction Maps help you to visualize preferred interaction geometries within the crystal environment and the Hydrate Analyser helps you understand the effects of hydration on the lattice. It s not all about single crystals. Structure determination from powder samples can be very important for challenging materials (such as metal-organic frameworks) or for bulk characterization. CSD-Enterprise incorporates DASH, enabling PXRD structure solution, alongside the PXRD pattern simulation and comparison options available through Mercury. Once determined, structures are readily visualized, showing likely hydrogen bonds, void spaces, channels, and other key features. Using Full Interaction Maps to explore a co-crystal (refcode: SEDNAQ, DOI: /cc4d14p)

6 CSD-Enterprise in Academia CSD-Enterprise marks one of the biggest changes in the delivery of the Cambridge Structural Database to academic institutions in its 50-year history. For the first time, and to mark the CSD s 50th anniversary, the CCDC s entire range of structurebased analysis, visualization and communication tools are delivered to every researcher, educator and student that needs them. There is huge emphasis on communication, allowing studies across groups and disciplines, preparing data and results for sharing, presentation and publication. New capabilities include the CSD Python API, bringing programmatic access to ALL CSD-Enterprise functionality. This automatically brings you custom menus in our Mercury visualization platform, helping you to build focused teaching modules and automate your own specialist processes. Libraries of Python scripts are downloadable from the CSD Python API user forum on our website where you can share your routines with the wider community. Visualization capabilities have been enormously enhanced in the new CSD-Enterprise, with publication-ready graphics, video and easy 3D printing support a huge advance in communicating aspects of chemical structure to students and fellow researchers. Underpinning all of these advances is the continuing growth of the CSD itself, to over 800,000 entries, with more new data added in each year. The CSD remains the world s resource of structural chemistry data validated and comprehensive. Many institutions already benefit from country-wide agreements which allow the CSD-System to be used freely there. Elsewhere, use is enabled at the level of the researcher, group or campus. All of these academic user communities now automatically have the same level of access to all of the CCDC s structural analysis capabilities through this free upgrade to CSD-Enterprise our solution for academic institutions. See the CSD Product Data Sheet for a full list of CSD-Enterprise functionality. Your local CCDC team can tell you more and help you to communicate your science. Growth of the CSD info@ccdc.cam.ac.uk (refcode: YEMTUH, DOI: / cczxs8x) UK: US: Doc no. 105CSDE15